GENERAL INFO

Title: 000249165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -717.544566713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5785 2.9059 0.0158 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9160 -100.8873 -85.5746 4.0781 0.0035 -0.0768

JOB |

Energies

Energy Value Units
SCF Done: -717.544593006 Eh
Zero-point correction 0.187879 Eh
Thermal correction to Energy 0.200940 Eh
Thermal correction to Enthalpy 0.201885 Eh
Thermal correction to Gibbs Free Energy 0.148158 Eh
Sum of electronic and zero-point Energies -717.356714 Eh
Sum of electronic and thermal Energies -717.343653 Eh
Sum of electronic and thermal Enthalpies -717.342708 Eh
Sum of electronic and thermal Free Energies -717.396435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7311 2.7073 0.0008 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3310 -101.4245 -85.5750 -2.6051 -0.0045 -0.0080

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